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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-572.786876
Energy at 298.15K	-572.786387
HF Energy	-572.239520
Nuclear repulsion energy	79.161372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1936	1842	441.85
2	A'	654	622	148.48
3	A'	400	380	23.98

Atom	x (Å)	y (Å)
Cl1	-0.497	-0.912
C2	0.000	0.842
O3	1.057	1.306

	Cl1	C2	O3
Cl1		1.8225	2.7078
C2	1.8225		1.1543
O3	2.7078	1.1543

All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-572.776113
Energy at 298.15K	-572.774089
HF Energy	-572.259727
Nuclear repulsion energy	57.661715

	Cl1	C2	O3
Cl1		2.8891	4.0179
C2	2.8891		1.1287
O3	4.0179	1.1287